vasputils 0.0.9 → 0.0.10

This diff represents the content of publicly available package versions that have been released to one of the supported registries. The information contained in this diff is provided for informational purposes only and reflects changes between package versions as they appear in their respective public registries.
Files changed (83) hide show
  1. data/VERSION +1 -1
  2. data/bin/checkvasp +6 -5
  3. data/bin/latticeconstants +13 -8
  4. data/bin/qsubvasp +5 -5
  5. data/bin/rmvaspout +40 -0
  6. data/bin/runvasp +5 -6
  7. data/bin/symposcar +38 -28
  8. data/lib/vasputils.rb +11 -0
  9. data/lib/vasputils/incar.rb +3 -1
  10. data/lib/vasputils/kpoints.rb +3 -1
  11. data/lib/vasputils/outcar.rb +46 -31
  12. data/lib/vasputils/poscar.rb +3 -1
  13. data/lib/vasputils/potcar.rb +3 -1
  14. data/lib/vasputils/vaspdir.rb +8 -11
  15. data/lib/vasputils/{vaspgeomopt.rb → vaspgeometryoptimizer.rb} +6 -5
  16. data/memo.txt +9 -1
  17. data/test/test_incar.rb +5 -4
  18. data/test/test_kpoints.rb +7 -6
  19. data/test/test_outcar.rb +25 -24
  20. data/test/test_poscar.rb +11 -10
  21. data/test/test_potcar.rb +7 -6
  22. data/test/test_vaspdir.rb +10 -10
  23. data/test/{test_vaspgeomopt.rb → test_vaspgeometryoptimizer.rb} +21 -20
  24. data/test/{vaspgeomopt → vaspgeometryoptimizer}/ended-Iter1/try00/CONTCAR +0 -0
  25. data/test/{vaspgeomopt → vaspgeometryoptimizer}/ended-Iter1/try00/INCAR +0 -0
  26. data/test/{vaspgeomopt → vaspgeometryoptimizer}/ended-Iter1/try00/KPOINTS +0 -0
  27. data/test/{vaspgeomopt → vaspgeometryoptimizer}/ended-Iter1/try00/OUTCAR +0 -0
  28. data/test/{vaspgeomopt → vaspgeometryoptimizer}/ended-Iter1/try00/POSCAR +0 -0
  29. data/test/{vaspgeomopt → vaspgeometryoptimizer}/ended-Iter1/try00/POTCAR +0 -0
  30. data/test/{vaspgeomopt → vaspgeometryoptimizer}/ended-Iter1/try01/INCAR +0 -0
  31. data/test/{vaspgeomopt → vaspgeometryoptimizer}/ended-Iter1/try01/KPOINTS +0 -0
  32. data/test/{vaspgeomopt → vaspgeometryoptimizer}/ended-Iter1/try01/OUTCAR +0 -0
  33. data/test/{vaspgeomopt → vaspgeometryoptimizer}/ended-Iter1/try01/POSCAR +0 -0
  34. data/test/{vaspgeomopt → vaspgeometryoptimizer}/ended-Iter1/try01/POTCAR +0 -0
  35. data/test/{vaspgeomopt → vaspgeometryoptimizer}/ended-Iter2/try00/CONTCAR +0 -0
  36. data/test/{vaspgeomopt → vaspgeometryoptimizer}/ended-Iter2/try00/INCAR +0 -0
  37. data/test/{vaspgeomopt → vaspgeometryoptimizer}/ended-Iter2/try00/KPOINTS +0 -0
  38. data/test/{vaspgeomopt → vaspgeometryoptimizer}/ended-Iter2/try00/OUTCAR +0 -0
  39. data/test/{vaspgeomopt → vaspgeometryoptimizer}/ended-Iter2/try00/POSCAR +0 -0
  40. data/test/{vaspgeomopt → vaspgeometryoptimizer}/ended-Iter2/try00/POTCAR +0 -0
  41. data/test/{vaspgeomopt → vaspgeometryoptimizer}/ended-Iter2/try01/INCAR +0 -0
  42. data/test/{vaspgeomopt → vaspgeometryoptimizer}/ended-Iter2/try01/KPOINTS +0 -0
  43. data/test/{vaspgeomopt → vaspgeometryoptimizer}/ended-Iter2/try01/OUTCAR +0 -0
  44. data/test/{vaspgeomopt → vaspgeometryoptimizer}/ended-Iter2/try01/POSCAR +0 -0
  45. data/test/{vaspgeomopt → vaspgeometryoptimizer}/ended-Iter2/try01/POTCAR +0 -0
  46. data/test/{vaspgeomopt → vaspgeometryoptimizer}/not-yet/try00/INCAR +0 -0
  47. data/test/{vaspgeomopt → vaspgeometryoptimizer}/not-yet/try00/KPOINTS +0 -0
  48. data/test/{vaspgeomopt → vaspgeometryoptimizer}/not-yet/try00/POSCAR +0 -0
  49. data/test/{vaspgeomopt → vaspgeometryoptimizer}/not-yet/try00/POTCAR +0 -0
  50. data/test/{vaspgeomopt → vaspgeometryoptimizer}/prepare_next/try00/CHG +0 -0
  51. data/test/{vaspgeomopt → vaspgeometryoptimizer}/prepare_next/try00/CHGCAR +0 -0
  52. data/test/{vaspgeomopt → vaspgeometryoptimizer}/prepare_next/try00/CONTCAR +0 -0
  53. data/test/{vaspgeomopt → vaspgeometryoptimizer}/prepare_next/try00/DOSCAR +0 -0
  54. data/test/{vaspgeomopt → vaspgeometryoptimizer}/prepare_next/try00/EIGENVAL +0 -0
  55. data/test/{vaspgeomopt → vaspgeometryoptimizer}/prepare_next/try00/INCAR +0 -0
  56. data/test/{vaspgeomopt → vaspgeometryoptimizer}/prepare_next/try00/KPOINTS +0 -0
  57. data/test/{vaspgeomopt → vaspgeometryoptimizer}/prepare_next/try00/OSZICAR +0 -0
  58. data/test/{vaspgeomopt → vaspgeometryoptimizer}/prepare_next/try00/OUTCAR +0 -0
  59. data/test/{vaspgeomopt → vaspgeometryoptimizer}/prepare_next/try00/PCDAT +0 -0
  60. data/test/{vaspgeomopt → vaspgeometryoptimizer}/prepare_next/try00/POSCAR +0 -0
  61. data/test/{vaspgeomopt → vaspgeometryoptimizer}/prepare_next/try00/POTCAR +0 -0
  62. data/test/{vaspgeomopt → vaspgeometryoptimizer}/prepare_next/try00/WAVECAR +0 -0
  63. data/test/{vaspgeomopt → vaspgeometryoptimizer}/prepare_next/try00/XDATCAR +0 -0
  64. data/test/{vaspgeomopt → vaspgeometryoptimizer}/prepare_next/try00/vasprun.xml +0 -0
  65. data/test/{vaspgeomopt → vaspgeometryoptimizer}/started/try00/INCAR +0 -0
  66. data/test/{vaspgeomopt → vaspgeometryoptimizer}/started/try00/KPOINTS +0 -0
  67. data/test/{vaspgeomopt → vaspgeometryoptimizer}/started/try00/POSCAR +0 -0
  68. data/test/{vaspgeomopt → vaspgeometryoptimizer}/started/try00/POTCAR +0 -0
  69. data/test/{vaspgeomopt → vaspgeometryoptimizer}/till01/try00/CONTCAR +0 -0
  70. data/test/{vaspgeomopt → vaspgeometryoptimizer}/till01/try00/INCAR +0 -0
  71. data/test/{vaspgeomopt → vaspgeometryoptimizer}/till01/try00/KPOINTS +0 -0
  72. data/test/{vaspgeomopt → vaspgeometryoptimizer}/till01/try00/OUTCAR +0 -0
  73. data/test/{vaspgeomopt → vaspgeometryoptimizer}/till01/try00/POSCAR +0 -0
  74. data/test/{vaspgeomopt → vaspgeometryoptimizer}/till01/try00/POTCAR +0 -0
  75. data/test/{vaspgeomopt → vaspgeometryoptimizer}/till01/try01/INCAR +0 -0
  76. data/test/{vaspgeomopt → vaspgeometryoptimizer}/till01/try01/KPOINTS +0 -0
  77. data/test/{vaspgeomopt → vaspgeometryoptimizer}/till01/try01/POSCAR +0 -0
  78. data/test/{vaspgeomopt → vaspgeometryoptimizer}/till01/try01/POTCAR +0 -0
  79. data/vasputils.gemspec +61 -63
  80. metadata +82 -84
  81. data/bin/addVolumeToten.rb +0 -19
  82. data/lib/vasputils/calcinspector.rb +0 -24
  83. data/test/test_calcinspector.rb +0 -53
data/test/{test_vaspgeomopt.rb → test_vaspgeometryoptimizer.rb} RENAMED
@@ -4,26 +4,27 @@
4
4
  require "fileutils"
5
5
  require "test/unit"
6
6
 
7
- require "vasputils/vaspgeomopt.rb"
7
+ require "vasputils.rb"
8
+ #require "vasputils/vaspgeometryoptimizer.rb"
8
9
 
9
10
 
10
- class VaspGeomOpt < ComputationManager
11
+ class VaspUtils::VaspGeometryOptimizer < ComputationManager
11
12
  public :latest_dir, :prepare_next
12
13
  end
13
14
 
14
- class TC_VaspGeomOpt < Test::Unit::TestCase
15
- TEST_DIR = "test/vaspgeomopt"
15
+ class TC_VaspGeometryOptimizer < Test::Unit::TestCase
16
+ TEST_DIR = "test/vaspgeometryoptimizer"
16
17
  def setup
17
- @vgo00 = VaspGeomOpt.new( TEST_DIR + "/not-yet")
18
- @vgo01 = VaspGeomOpt.new( TEST_DIR + "/started")
19
- @vgo02 = VaspGeomOpt.new( TEST_DIR + "/till01")
20
- @vgo03 = VaspGeomOpt.new( TEST_DIR + "/ended-Iter1")
21
- @vgo04 = VaspGeomOpt.new( TEST_DIR + "/ended-Iter2")
18
+ @vgo00 = VaspUtils::VaspGeometryOptimizer.new( TEST_DIR + "/not-yet")
19
+ @vgo01 = VaspUtils::VaspGeometryOptimizer.new( TEST_DIR + "/started")
20
+ @vgo02 = VaspUtils::VaspGeometryOptimizer.new( TEST_DIR + "/till01")
21
+ @vgo03 = VaspUtils::VaspGeometryOptimizer.new( TEST_DIR + "/ended-Iter1")
22
+ @vgo04 = VaspUtils::VaspGeometryOptimizer.new( TEST_DIR + "/ended-Iter2")
22
23
  end
23
24
 
24
25
  def test_initialize
25
- assert_raise(VaspGeomOpt::NoVaspDirError){
26
- VaspGeomOpt.new( TEST_DIR + "/not-geomopt")
26
+ assert_raise(VaspUtils::VaspGeometryOptimizer::NoVaspDirError){
27
+ VaspUtils::VaspGeometryOptimizer.new( TEST_DIR + "/not-geomopt")
27
28
  }
28
29
  end
29
30
 
@@ -43,14 +44,14 @@ class TC_VaspGeomOpt < Test::Unit::TestCase
43
44
  end
44
45
 
45
46
  def test_next_name
46
- assert_equal( "try01" , VaspGeomOpt.next_name("try00"))
47
- assert_equal( "try01" , VaspGeomOpt.next_name("try0"))
48
- assert_equal( "try10" , VaspGeomOpt.next_name("try09"))
49
- assert_equal( "try11" , VaspGeomOpt.next_name("try10"))
50
- assert_equal( "try100", VaspGeomOpt.next_name("try99"))
51
- assert_equal( "01" , VaspGeomOpt.next_name("00"))
52
- assert_equal( "try01" , VaspGeomOpt.next_name("try"))
53
- #assert_raise(VaspGeomOpt::NoIntegerEndedNameError){VaspGeomOpt.next_name("try")}
47
+ assert_equal( "try01" , VaspUtils::VaspGeometryOptimizer.next_name("try00"))
48
+ assert_equal( "try01" , VaspUtils::VaspGeometryOptimizer.next_name("try0"))
49
+ assert_equal( "try10" , VaspUtils::VaspGeometryOptimizer.next_name("try09"))
50
+ assert_equal( "try11" , VaspUtils::VaspGeometryOptimizer.next_name("try10"))
51
+ assert_equal( "try100", VaspUtils::VaspGeometryOptimizer.next_name("try99"))
52
+ assert_equal( "01" , VaspUtils::VaspGeometryOptimizer.next_name("00"))
53
+ assert_equal( "try01" , VaspUtils::VaspGeometryOptimizer.next_name("try"))
54
+ #assert_raise(VaspUtils::VaspGeometryOptimizer::NoIntegerEndedNameError){VaspUtils::VaspGeometryOptimizer.next_name("try")}
54
55
  end
55
56
 
56
57
  def test_prepare_next
@@ -65,7 +66,7 @@ class TC_VaspGeomOpt < Test::Unit::TestCase
65
66
  Dir.rmdir new_number_dir
66
67
  end
67
68
 
68
- vgo = VaspGeomOpt.new(dir)
69
+ vgo = VaspUtils::VaspGeometryOptimizer.new(dir)
69
70
  vgo.prepare_next
70
71
  assert(Dir.exist?(new_number_dir))
71
72
  assert(File.exist?(new_number_dir + "/CHG" ))
data/vasputils.gemspec CHANGED
@@ -5,14 +5,14 @@
5
5
 
6
6
  Gem::Specification.new do |s|
7
7
  s.name = "vasputils"
8
- s.version = "0.0.9"
8
+ s.version = "0.0.10"
9
9
 
10
10
  s.required_rubygems_version = Gem::Requirement.new(">= 0") if s.respond_to? :required_rubygems_version=
11
11
  s.authors = ["ippei94da"]
12
- s.date = "2012-06-06"
12
+ s.date = "2012-06-19"
13
13
  s.description = "This gem provides parsers for some of input and output files for VASP.\n This will provide support command for computations."
14
14
  s.email = "ippei94da@gmail.com"
15
- s.executables = ["addVolumeToten.rb", "checkvasp", "latticeconstants", "qsubvasp", "runvasp", "symposcar"]
15
+ s.executables = ["checkvasp", "latticeconstants", "qsubvasp", "rmvaspout", "runvasp", "symposcar"]
16
16
  s.extra_rdoc_files = [
17
17
  "LICENSE.txt",
18
18
  "README.rdoc"
@@ -24,21 +24,20 @@ Gem::Specification.new do |s|
24
24
  "README.rdoc",
25
25
  "Rakefile",
26
26
  "VERSION",
27
- "bin/addVolumeToten.rb",
28
27
  "bin/checkvasp",
29
28
  "bin/latticeconstants",
30
29
  "bin/qsubvasp",
30
+ "bin/rmvaspout",
31
31
  "bin/runvasp",
32
32
  "bin/symposcar",
33
33
  "lib/vasputils.rb",
34
- "lib/vasputils/calcinspector.rb",
35
34
  "lib/vasputils/incar.rb",
36
35
  "lib/vasputils/kpoints.rb",
37
36
  "lib/vasputils/outcar.rb",
38
37
  "lib/vasputils/poscar.rb",
39
38
  "lib/vasputils/potcar.rb",
40
39
  "lib/vasputils/vaspdir.rb",
41
- "lib/vasputils/vaspgeomopt.rb",
40
+ "lib/vasputils/vaspgeometryoptimizer.rb",
42
41
  "lib/vasputils/vaspkpointsfinder.rb",
43
42
  "memo.txt",
44
43
  "test/calcseries/dup_finished/try00/CONTCAR",
@@ -99,14 +98,13 @@ Gem::Specification.new do |s|
99
98
  "test/repeatVasp/Iter2-Nsw2.00/POSCAR",
100
99
  "test/repeatVasp/Iter2-Nsw2.00/POTCAR",
101
100
  "test/repeatVasp/test.sh",
102
- "test/test_calcinspector.rb",
103
101
  "test/test_incar.rb",
104
102
  "test/test_kpoints.rb",
105
103
  "test/test_outcar.rb",
106
104
  "test/test_poscar.rb",
107
105
  "test/test_potcar.rb",
108
106
  "test/test_vaspdir.rb",
109
- "test/test_vaspgeomopt.rb",
107
+ "test/test_vaspgeometryoptimizer.rb",
110
108
  "test/test_vaspkpointsfinder.rb",
111
109
  "test/vaspdir/finished/CONTCAR",
112
110
  "test/vaspdir/finished/INCAR",
@@ -140,61 +138,61 @@ Gem::Specification.new do |s|
140
138
  "test/vaspdir/started/OUTCAR",
141
139
  "test/vaspdir/started/POSCAR",
142
140
  "test/vaspdir/started/POTCAR",
143
- "test/vaspgeomopt/ended-Iter1/try00/CONTCAR",
144
- "test/vaspgeomopt/ended-Iter1/try00/INCAR",
145
- "test/vaspgeomopt/ended-Iter1/try00/KPOINTS",
146
- "test/vaspgeomopt/ended-Iter1/try00/OUTCAR",
147
- "test/vaspgeomopt/ended-Iter1/try00/POSCAR",
148
- "test/vaspgeomopt/ended-Iter1/try00/POTCAR",
149
- "test/vaspgeomopt/ended-Iter1/try01/INCAR",
150
- "test/vaspgeomopt/ended-Iter1/try01/KPOINTS",
151
- "test/vaspgeomopt/ended-Iter1/try01/OUTCAR",
152
- "test/vaspgeomopt/ended-Iter1/try01/POSCAR",
153
- "test/vaspgeomopt/ended-Iter1/try01/POTCAR",
154
- "test/vaspgeomopt/ended-Iter2/try00/CONTCAR",
155
- "test/vaspgeomopt/ended-Iter2/try00/INCAR",
156
- "test/vaspgeomopt/ended-Iter2/try00/KPOINTS",
157
- "test/vaspgeomopt/ended-Iter2/try00/OUTCAR",
158
- "test/vaspgeomopt/ended-Iter2/try00/POSCAR",
159
- "test/vaspgeomopt/ended-Iter2/try00/POTCAR",
160
- "test/vaspgeomopt/ended-Iter2/try01/INCAR",
161
- "test/vaspgeomopt/ended-Iter2/try01/KPOINTS",
162
- "test/vaspgeomopt/ended-Iter2/try01/OUTCAR",
163
- "test/vaspgeomopt/ended-Iter2/try01/POSCAR",
164
- "test/vaspgeomopt/ended-Iter2/try01/POTCAR",
165
- "test/vaspgeomopt/not-yet/try00/INCAR",
166
- "test/vaspgeomopt/not-yet/try00/KPOINTS",
167
- "test/vaspgeomopt/not-yet/try00/POSCAR",
168
- "test/vaspgeomopt/not-yet/try00/POTCAR",
169
- "test/vaspgeomopt/prepare_next/try00/CHG",
170
- "test/vaspgeomopt/prepare_next/try00/CHGCAR",
171
- "test/vaspgeomopt/prepare_next/try00/CONTCAR",
172
- "test/vaspgeomopt/prepare_next/try00/DOSCAR",
173
- "test/vaspgeomopt/prepare_next/try00/EIGENVAL",
174
- "test/vaspgeomopt/prepare_next/try00/INCAR",
175
- "test/vaspgeomopt/prepare_next/try00/KPOINTS",
176
- "test/vaspgeomopt/prepare_next/try00/OSZICAR",
177
- "test/vaspgeomopt/prepare_next/try00/OUTCAR",
178
- "test/vaspgeomopt/prepare_next/try00/PCDAT",
179
- "test/vaspgeomopt/prepare_next/try00/POSCAR",
180
- "test/vaspgeomopt/prepare_next/try00/POTCAR",
181
- "test/vaspgeomopt/prepare_next/try00/WAVECAR",
182
- "test/vaspgeomopt/prepare_next/try00/XDATCAR",
183
- "test/vaspgeomopt/prepare_next/try00/vasprun.xml",
184
- "test/vaspgeomopt/started/try00/INCAR",
185
- "test/vaspgeomopt/started/try00/KPOINTS",
186
- "test/vaspgeomopt/started/try00/POSCAR",
187
- "test/vaspgeomopt/started/try00/POTCAR",
188
- "test/vaspgeomopt/till01/try00/CONTCAR",
189
- "test/vaspgeomopt/till01/try00/INCAR",
190
- "test/vaspgeomopt/till01/try00/KPOINTS",
191
- "test/vaspgeomopt/till01/try00/OUTCAR",
192
- "test/vaspgeomopt/till01/try00/POSCAR",
193
- "test/vaspgeomopt/till01/try00/POTCAR",
194
- "test/vaspgeomopt/till01/try01/INCAR",
195
- "test/vaspgeomopt/till01/try01/KPOINTS",
196
- "test/vaspgeomopt/till01/try01/POSCAR",
197
- "test/vaspgeomopt/till01/try01/POTCAR",
141
+ "test/vaspgeometryoptimizer/ended-Iter1/try00/CONTCAR",
142
+ "test/vaspgeometryoptimizer/ended-Iter1/try00/INCAR",
143
+ "test/vaspgeometryoptimizer/ended-Iter1/try00/KPOINTS",
144
+ "test/vaspgeometryoptimizer/ended-Iter1/try00/OUTCAR",
145
+ "test/vaspgeometryoptimizer/ended-Iter1/try00/POSCAR",
146
+ "test/vaspgeometryoptimizer/ended-Iter1/try00/POTCAR",
147
+ "test/vaspgeometryoptimizer/ended-Iter1/try01/INCAR",
148
+ "test/vaspgeometryoptimizer/ended-Iter1/try01/KPOINTS",
149
+ "test/vaspgeometryoptimizer/ended-Iter1/try01/OUTCAR",
150
+ "test/vaspgeometryoptimizer/ended-Iter1/try01/POSCAR",
151
+ "test/vaspgeometryoptimizer/ended-Iter1/try01/POTCAR",
152
+ "test/vaspgeometryoptimizer/ended-Iter2/try00/CONTCAR",
153
+ "test/vaspgeometryoptimizer/ended-Iter2/try00/INCAR",
154
+ "test/vaspgeometryoptimizer/ended-Iter2/try00/KPOINTS",
155
+ "test/vaspgeometryoptimizer/ended-Iter2/try00/OUTCAR",
156
+ "test/vaspgeometryoptimizer/ended-Iter2/try00/POSCAR",
157
+ "test/vaspgeometryoptimizer/ended-Iter2/try00/POTCAR",
158
+ "test/vaspgeometryoptimizer/ended-Iter2/try01/INCAR",
159
+ "test/vaspgeometryoptimizer/ended-Iter2/try01/KPOINTS",
160
+ "test/vaspgeometryoptimizer/ended-Iter2/try01/OUTCAR",
161
+ "test/vaspgeometryoptimizer/ended-Iter2/try01/POSCAR",
162
+ "test/vaspgeometryoptimizer/ended-Iter2/try01/POTCAR",
163
+ "test/vaspgeometryoptimizer/not-yet/try00/INCAR",
164
+ "test/vaspgeometryoptimizer/not-yet/try00/KPOINTS",
165
+ "test/vaspgeometryoptimizer/not-yet/try00/POSCAR",
166
+ "test/vaspgeometryoptimizer/not-yet/try00/POTCAR",
167
+ "test/vaspgeometryoptimizer/prepare_next/try00/CHG",
168
+ "test/vaspgeometryoptimizer/prepare_next/try00/CHGCAR",
169
+ "test/vaspgeometryoptimizer/prepare_next/try00/CONTCAR",
170
+ "test/vaspgeometryoptimizer/prepare_next/try00/DOSCAR",
171
+ "test/vaspgeometryoptimizer/prepare_next/try00/EIGENVAL",
172
+ "test/vaspgeometryoptimizer/prepare_next/try00/INCAR",
173
+ "test/vaspgeometryoptimizer/prepare_next/try00/KPOINTS",
174
+ "test/vaspgeometryoptimizer/prepare_next/try00/OSZICAR",
175
+ "test/vaspgeometryoptimizer/prepare_next/try00/OUTCAR",
176
+ "test/vaspgeometryoptimizer/prepare_next/try00/PCDAT",
177
+ "test/vaspgeometryoptimizer/prepare_next/try00/POSCAR",
178
+ "test/vaspgeometryoptimizer/prepare_next/try00/POTCAR",
179
+ "test/vaspgeometryoptimizer/prepare_next/try00/WAVECAR",
180
+ "test/vaspgeometryoptimizer/prepare_next/try00/XDATCAR",
181
+ "test/vaspgeometryoptimizer/prepare_next/try00/vasprun.xml",
182
+ "test/vaspgeometryoptimizer/started/try00/INCAR",
183
+ "test/vaspgeometryoptimizer/started/try00/KPOINTS",
184
+ "test/vaspgeometryoptimizer/started/try00/POSCAR",
185
+ "test/vaspgeometryoptimizer/started/try00/POTCAR",
186
+ "test/vaspgeometryoptimizer/till01/try00/CONTCAR",
187
+ "test/vaspgeometryoptimizer/till01/try00/INCAR",
188
+ "test/vaspgeometryoptimizer/till01/try00/KPOINTS",
189
+ "test/vaspgeometryoptimizer/till01/try00/OUTCAR",
190
+ "test/vaspgeometryoptimizer/till01/try00/POSCAR",
191
+ "test/vaspgeometryoptimizer/till01/try00/POTCAR",
192
+ "test/vaspgeometryoptimizer/till01/try01/INCAR",
193
+ "test/vaspgeometryoptimizer/till01/try01/KPOINTS",
194
+ "test/vaspgeometryoptimizer/till01/try01/POSCAR",
195
+ "test/vaspgeometryoptimizer/till01/try01/POTCAR",
198
196
  "test/vaspkpointsfinder/01-01-01/try00/INCAR",
199
197
  "test/vaspkpointsfinder/01-01-01/try00/KPOINTS",
200
198
  "test/vaspkpointsfinder/01-01-01/try00/POSCAR",
metadata CHANGED
@@ -1,7 +1,7 @@
1
1
  --- !ruby/object:Gem::Specification
2
2
  name: vasputils
3
3
  version: !ruby/object:Gem::Version
4
- version: 0.0.9
4
+ version: 0.0.10
5
5
  prerelease:
6
6
  platform: ruby
7
7
  authors:
@@ -9,11 +9,11 @@ authors:
9
9
  autorequire:
10
10
  bindir: bin
11
11
  cert_chain: []
12
- date: 2012-06-06 00:00:00.000000000 Z
12
+ date: 2012-06-19 00:00:00.000000000 Z
13
13
  dependencies:
14
14
  - !ruby/object:Gem::Dependency
15
15
  name: rdoc
16
- requirement: &83019100 !ruby/object:Gem::Requirement
16
+ requirement: &79623200 !ruby/object:Gem::Requirement
17
17
  none: false
18
18
  requirements:
19
19
  - - ! '>='
@@ -21,10 +21,10 @@ dependencies:
21
21
  version: '3.12'
22
22
  type: :development
23
23
  prerelease: false
24
- version_requirements: *83019100
24
+ version_requirements: *79623200
25
25
  - !ruby/object:Gem::Dependency
26
26
  name: bundler
27
- requirement: &83018860 !ruby/object:Gem::Requirement
27
+ requirement: &79622940 !ruby/object:Gem::Requirement
28
28
  none: false
29
29
  requirements:
30
30
  - - ! '>='
@@ -32,10 +32,10 @@ dependencies:
32
32
  version: 1.1.3
33
33
  type: :development
34
34
  prerelease: false
35
- version_requirements: *83018860
35
+ version_requirements: *79622940
36
36
  - !ruby/object:Gem::Dependency
37
37
  name: jeweler
38
- requirement: &83018620 !ruby/object:Gem::Requirement
38
+ requirement: &79622700 !ruby/object:Gem::Requirement
39
39
  none: false
40
40
  requirements:
41
41
  - - ! '>='
@@ -43,10 +43,10 @@ dependencies:
43
43
  version: 1.8.3
44
44
  type: :development
45
45
  prerelease: false
46
- version_requirements: *83018620
46
+ version_requirements: *79622700
47
47
  - !ruby/object:Gem::Dependency
48
48
  name: simplecov
49
- requirement: &83018380 !ruby/object:Gem::Requirement
49
+ requirement: &79622460 !ruby/object:Gem::Requirement
50
50
  none: false
51
51
  requirements:
52
52
  - - ! '>='
@@ -54,10 +54,10 @@ dependencies:
54
54
  version: '0'
55
55
  type: :development
56
56
  prerelease: false
57
- version_requirements: *83018380
57
+ version_requirements: *79622460
58
58
  - !ruby/object:Gem::Dependency
59
59
  name: crystalcell
60
- requirement: &83018140 !ruby/object:Gem::Requirement
60
+ requirement: &79622210 !ruby/object:Gem::Requirement
61
61
  none: false
62
62
  requirements:
63
63
  - - ! '>='
@@ -65,10 +65,10 @@ dependencies:
65
65
  version: 0.0.0
66
66
  type: :development
67
67
  prerelease: false
68
- version_requirements: *83018140
68
+ version_requirements: *79622210
69
69
  - !ruby/object:Gem::Dependency
70
70
  name: mageo
71
- requirement: &83017900 !ruby/object:Gem::Requirement
71
+ requirement: &79621960 !ruby/object:Gem::Requirement
72
72
  none: false
73
73
  requirements:
74
74
  - - ! '>='
@@ -76,10 +76,10 @@ dependencies:
76
76
  version: 0.0.0
77
77
  type: :development
78
78
  prerelease: false
79
- version_requirements: *83017900
79
+ version_requirements: *79621960
80
80
  - !ruby/object:Gem::Dependency
81
81
  name: malge
82
- requirement: &83017660 !ruby/object:Gem::Requirement
82
+ requirement: &79621710 !ruby/object:Gem::Requirement
83
83
  none: false
84
84
  requirements:
85
85
  - - ! '>='
@@ -87,10 +87,10 @@ dependencies:
87
87
  version: 0.0.1
88
88
  type: :development
89
89
  prerelease: false
90
- version_requirements: *83017660
90
+ version_requirements: *79621710
91
91
  - !ruby/object:Gem::Dependency
92
92
  name: maset
93
- requirement: &83017420 !ruby/object:Gem::Requirement
93
+ requirement: &79621460 !ruby/object:Gem::Requirement
94
94
  none: false
95
95
  requirements:
96
96
  - - ! '>='
@@ -98,10 +98,10 @@ dependencies:
98
98
  version: 0.0.0
99
99
  type: :development
100
100
  prerelease: false
101
- version_requirements: *83017420
101
+ version_requirements: *79621460
102
102
  - !ruby/object:Gem::Dependency
103
103
  name: comana
104
- requirement: &83017180 !ruby/object:Gem::Requirement
104
+ requirement: &79621220 !ruby/object:Gem::Requirement
105
105
  none: false
106
106
  requirements:
107
107
  - - ! '>='
@@ -109,10 +109,10 @@ dependencies:
109
109
  version: 0.0.9
110
110
  type: :development
111
111
  prerelease: false
112
- version_requirements: *83017180
112
+ version_requirements: *79621220
113
113
  - !ruby/object:Gem::Dependency
114
114
  name: builtinextension
115
- requirement: &83016940 !ruby/object:Gem::Requirement
115
+ requirement: &79620980 !ruby/object:Gem::Requirement
116
116
  none: false
117
117
  requirements:
118
118
  - - ! '>='
@@ -120,15 +120,15 @@ dependencies:
120
120
  version: 0.0.3
121
121
  type: :development
122
122
  prerelease: false
123
- version_requirements: *83016940
123
+ version_requirements: *79620980
124
124
  description: ! "This gem provides parsers for some of input and output files for VASP.\n
125
125
  \ This will provide support command for computations."
126
126
  email: ippei94da@gmail.com
127
127
  executables:
128
- - addVolumeToten.rb
129
128
  - checkvasp
130
129
  - latticeconstants
131
130
  - qsubvasp
131
+ - rmvaspout
132
132
  - runvasp
133
133
  - symposcar
134
134
  extensions: []
@@ -142,21 +142,20 @@ files:
142
142
  - README.rdoc
143
143
  - Rakefile
144
144
  - VERSION
145
- - bin/addVolumeToten.rb
146
145
  - bin/checkvasp
147
146
  - bin/latticeconstants
148
147
  - bin/qsubvasp
148
+ - bin/rmvaspout
149
149
  - bin/runvasp
150
150
  - bin/symposcar
151
151
  - lib/vasputils.rb
152
- - lib/vasputils/calcinspector.rb
153
152
  - lib/vasputils/incar.rb
154
153
  - lib/vasputils/kpoints.rb
155
154
  - lib/vasputils/outcar.rb
156
155
  - lib/vasputils/poscar.rb
157
156
  - lib/vasputils/potcar.rb
158
157
  - lib/vasputils/vaspdir.rb
159
- - lib/vasputils/vaspgeomopt.rb
158
+ - lib/vasputils/vaspgeometryoptimizer.rb
160
159
  - lib/vasputils/vaspkpointsfinder.rb
161
160
  - memo.txt
162
161
  - test/calcseries/dup_finished/try00/CONTCAR
@@ -217,14 +216,13 @@ files:
217
216
  - test/repeatVasp/Iter2-Nsw2.00/POSCAR
218
217
  - test/repeatVasp/Iter2-Nsw2.00/POTCAR
219
218
  - test/repeatVasp/test.sh
220
- - test/test_calcinspector.rb
221
219
  - test/test_incar.rb
222
220
  - test/test_kpoints.rb
223
221
  - test/test_outcar.rb
224
222
  - test/test_poscar.rb
225
223
  - test/test_potcar.rb
226
224
  - test/test_vaspdir.rb
227
- - test/test_vaspgeomopt.rb
225
+ - test/test_vaspgeometryoptimizer.rb
228
226
  - test/test_vaspkpointsfinder.rb
229
227
  - test/vaspdir/finished/CONTCAR
230
228
  - test/vaspdir/finished/INCAR
@@ -258,61 +256,61 @@ files:
258
256
  - test/vaspdir/started/OUTCAR
259
257
  - test/vaspdir/started/POSCAR
260
258
  - test/vaspdir/started/POTCAR
261
- - test/vaspgeomopt/ended-Iter1/try00/CONTCAR
262
- - test/vaspgeomopt/ended-Iter1/try00/INCAR
263
- - test/vaspgeomopt/ended-Iter1/try00/KPOINTS
264
- - test/vaspgeomopt/ended-Iter1/try00/OUTCAR
265
- - test/vaspgeomopt/ended-Iter1/try00/POSCAR
266
- - test/vaspgeomopt/ended-Iter1/try00/POTCAR
267
- - test/vaspgeomopt/ended-Iter1/try01/INCAR
268
- - test/vaspgeomopt/ended-Iter1/try01/KPOINTS
269
- - test/vaspgeomopt/ended-Iter1/try01/OUTCAR
270
- - test/vaspgeomopt/ended-Iter1/try01/POSCAR
271
- - test/vaspgeomopt/ended-Iter1/try01/POTCAR
272
- - test/vaspgeomopt/ended-Iter2/try00/CONTCAR
273
- - test/vaspgeomopt/ended-Iter2/try00/INCAR
274
- - test/vaspgeomopt/ended-Iter2/try00/KPOINTS
275
- - test/vaspgeomopt/ended-Iter2/try00/OUTCAR
276
- - test/vaspgeomopt/ended-Iter2/try00/POSCAR
277
- - test/vaspgeomopt/ended-Iter2/try00/POTCAR
278
- - test/vaspgeomopt/ended-Iter2/try01/INCAR
279
- - test/vaspgeomopt/ended-Iter2/try01/KPOINTS
280
- - test/vaspgeomopt/ended-Iter2/try01/OUTCAR
281
- - test/vaspgeomopt/ended-Iter2/try01/POSCAR
282
- - test/vaspgeomopt/ended-Iter2/try01/POTCAR
283
- - test/vaspgeomopt/not-yet/try00/INCAR
284
- - test/vaspgeomopt/not-yet/try00/KPOINTS
285
- - test/vaspgeomopt/not-yet/try00/POSCAR
286
- - test/vaspgeomopt/not-yet/try00/POTCAR
287
- - test/vaspgeomopt/prepare_next/try00/CHG
288
- - test/vaspgeomopt/prepare_next/try00/CHGCAR
289
- - test/vaspgeomopt/prepare_next/try00/CONTCAR
290
- - test/vaspgeomopt/prepare_next/try00/DOSCAR
291
- - test/vaspgeomopt/prepare_next/try00/EIGENVAL
292
- - test/vaspgeomopt/prepare_next/try00/INCAR
293
- - test/vaspgeomopt/prepare_next/try00/KPOINTS
294
- - test/vaspgeomopt/prepare_next/try00/OSZICAR
295
- - test/vaspgeomopt/prepare_next/try00/OUTCAR
296
- - test/vaspgeomopt/prepare_next/try00/PCDAT
297
- - test/vaspgeomopt/prepare_next/try00/POSCAR
298
- - test/vaspgeomopt/prepare_next/try00/POTCAR
299
- - test/vaspgeomopt/prepare_next/try00/WAVECAR
300
- - test/vaspgeomopt/prepare_next/try00/XDATCAR
301
- - test/vaspgeomopt/prepare_next/try00/vasprun.xml
302
- - test/vaspgeomopt/started/try00/INCAR
303
- - test/vaspgeomopt/started/try00/KPOINTS
304
- - test/vaspgeomopt/started/try00/POSCAR
305
- - test/vaspgeomopt/started/try00/POTCAR
306
- - test/vaspgeomopt/till01/try00/CONTCAR
307
- - test/vaspgeomopt/till01/try00/INCAR
308
- - test/vaspgeomopt/till01/try00/KPOINTS
309
- - test/vaspgeomopt/till01/try00/OUTCAR
310
- - test/vaspgeomopt/till01/try00/POSCAR
311
- - test/vaspgeomopt/till01/try00/POTCAR
312
- - test/vaspgeomopt/till01/try01/INCAR
313
- - test/vaspgeomopt/till01/try01/KPOINTS
314
- - test/vaspgeomopt/till01/try01/POSCAR
315
- - test/vaspgeomopt/till01/try01/POTCAR
259
+ - test/vaspgeometryoptimizer/ended-Iter1/try00/CONTCAR
260
+ - test/vaspgeometryoptimizer/ended-Iter1/try00/INCAR
261
+ - test/vaspgeometryoptimizer/ended-Iter1/try00/KPOINTS
262
+ - test/vaspgeometryoptimizer/ended-Iter1/try00/OUTCAR
263
+ - test/vaspgeometryoptimizer/ended-Iter1/try00/POSCAR
264
+ - test/vaspgeometryoptimizer/ended-Iter1/try00/POTCAR
265
+ - test/vaspgeometryoptimizer/ended-Iter1/try01/INCAR
266
+ - test/vaspgeometryoptimizer/ended-Iter1/try01/KPOINTS
267
+ - test/vaspgeometryoptimizer/ended-Iter1/try01/OUTCAR
268
+ - test/vaspgeometryoptimizer/ended-Iter1/try01/POSCAR
269
+ - test/vaspgeometryoptimizer/ended-Iter1/try01/POTCAR
270
+ - test/vaspgeometryoptimizer/ended-Iter2/try00/CONTCAR
271
+ - test/vaspgeometryoptimizer/ended-Iter2/try00/INCAR
272
+ - test/vaspgeometryoptimizer/ended-Iter2/try00/KPOINTS
273
+ - test/vaspgeometryoptimizer/ended-Iter2/try00/OUTCAR
274
+ - test/vaspgeometryoptimizer/ended-Iter2/try00/POSCAR
275
+ - test/vaspgeometryoptimizer/ended-Iter2/try00/POTCAR
276
+ - test/vaspgeometryoptimizer/ended-Iter2/try01/INCAR
277
+ - test/vaspgeometryoptimizer/ended-Iter2/try01/KPOINTS
278
+ - test/vaspgeometryoptimizer/ended-Iter2/try01/OUTCAR
279
+ - test/vaspgeometryoptimizer/ended-Iter2/try01/POSCAR
280
+ - test/vaspgeometryoptimizer/ended-Iter2/try01/POTCAR
281
+ - test/vaspgeometryoptimizer/not-yet/try00/INCAR
282
+ - test/vaspgeometryoptimizer/not-yet/try00/KPOINTS
283
+ - test/vaspgeometryoptimizer/not-yet/try00/POSCAR
284
+ - test/vaspgeometryoptimizer/not-yet/try00/POTCAR
285
+ - test/vaspgeometryoptimizer/prepare_next/try00/CHG
286
+ - test/vaspgeometryoptimizer/prepare_next/try00/CHGCAR
287
+ - test/vaspgeometryoptimizer/prepare_next/try00/CONTCAR
288
+ - test/vaspgeometryoptimizer/prepare_next/try00/DOSCAR
289
+ - test/vaspgeometryoptimizer/prepare_next/try00/EIGENVAL
290
+ - test/vaspgeometryoptimizer/prepare_next/try00/INCAR
291
+ - test/vaspgeometryoptimizer/prepare_next/try00/KPOINTS
292
+ - test/vaspgeometryoptimizer/prepare_next/try00/OSZICAR
293
+ - test/vaspgeometryoptimizer/prepare_next/try00/OUTCAR
294
+ - test/vaspgeometryoptimizer/prepare_next/try00/PCDAT
295
+ - test/vaspgeometryoptimizer/prepare_next/try00/POSCAR
296
+ - test/vaspgeometryoptimizer/prepare_next/try00/POTCAR
297
+ - test/vaspgeometryoptimizer/prepare_next/try00/WAVECAR
298
+ - test/vaspgeometryoptimizer/prepare_next/try00/XDATCAR
299
+ - test/vaspgeometryoptimizer/prepare_next/try00/vasprun.xml
300
+ - test/vaspgeometryoptimizer/started/try00/INCAR
301
+ - test/vaspgeometryoptimizer/started/try00/KPOINTS
302
+ - test/vaspgeometryoptimizer/started/try00/POSCAR
303
+ - test/vaspgeometryoptimizer/started/try00/POTCAR
304
+ - test/vaspgeometryoptimizer/till01/try00/CONTCAR
305
+ - test/vaspgeometryoptimizer/till01/try00/INCAR
306
+ - test/vaspgeometryoptimizer/till01/try00/KPOINTS
307
+ - test/vaspgeometryoptimizer/till01/try00/OUTCAR
308
+ - test/vaspgeometryoptimizer/till01/try00/POSCAR
309
+ - test/vaspgeometryoptimizer/till01/try00/POTCAR
310
+ - test/vaspgeometryoptimizer/till01/try01/INCAR
311
+ - test/vaspgeometryoptimizer/till01/try01/KPOINTS
312
+ - test/vaspgeometryoptimizer/till01/try01/POSCAR
313
+ - test/vaspgeometryoptimizer/till01/try01/POTCAR
316
314
  - test/vaspkpointsfinder/01-01-01/try00/INCAR
317
315
  - test/vaspkpointsfinder/01-01-01/try00/KPOINTS
318
316
  - test/vaspkpointsfinder/01-01-01/try00/POSCAR
@@ -333,7 +331,7 @@ required_ruby_version: !ruby/object:Gem::Requirement
333
331
  version: '0'
334
332
  segments:
335
333
  - 0
336
- hash: 434831473
334
+ hash: 104071969
337
335
  required_rubygems_version: !ruby/object:Gem::Requirement
338
336
  none: false
339
337
  requirements: